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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Feb-2021	/p_Xylene CO2	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-188.576809744; Eh
	30-Sep-2021	/Water/TS_water ch3nch33-Ts-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1109.37547420; Eh
	30-Sep-2021	/Water/TS_water ch3Ts-nh2-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-990.895904869; Eh
	30-Sep-2021	/Water/TS_water ch3cf3-Ts-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1272.68621135; Eh
	30-Sep-2021	/Water/TS_water ch3cn-Ts-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1027.83117527; Eh
	30-Sep-2021	/Water/TS_water ch3Ts-Ts-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1829.97082764; Eh
	19-Jan-2022	/benchmark-C4-hydrocarbons NiO(100)-3x3-CHCH2CH2CH3-U-6_3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-801.60096360; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons NiO(100)-3x3-CHCH2CH2CH3-U-5_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-817.72409817; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons NiO(100)-3x3-CHCH2CH2CH3-U-1_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-897.27237403; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons NiO(100)-3x3-CHCH2CH2CH3-U-3_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-849.38911464; eV

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